N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 261315
• Molecular Formular: C13H16ClN
• Molecular Mass: 221.72584
• Monoisotopic Mass: 221.0971272
• SMILES: C(#C)CNC1c2c(CCC1)cccc2.Cl
• Canonical SMILES: C#CCNC1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C13H15N.ClH/c1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;/h1,3-4,6,8,13-14H,5,7,9-10H2;1H
• InChIKey: MKLUXWMYSBBXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• Synonyms: N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12912854
• PubChem SID: 164317225
• PubChem CID: 45791769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20733714
• LogD (pH = 7.4): 1.3645167
• Log P: 2.7484705
• Molar Refractivity: 59.068 cm^3
• Polarizability: 22.892492 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%